1-(2-aminoethoxy)-3-fluorobenzene hydrochloride

• ChemBase ID: 30938
• Molecular Formular: C8H11ClFNO
• Molecular Mass: 191.6304432
• Monoisotopic Mass: 191.05131988
• SMILES: c1c(F)cccc1OCCN.Cl
• Canonical SMILES: NCCOc1cccc(c1)F.Cl
• InChI: InChI=1S/C8H10FNO.ClH/c9-7-2-1-3-8(6-7)11-5-4-10;/h1-3,6H,4-5,10H2;1H
• InChIKey: AZFLGGBEJDLMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-fluorobenzene hydrochloride
• Synonyms: 2-(3-fluorophenoxy)ethanamine hydrochloride; 2-(3-Fluoro-phenoxy)-ethylamine hydrochloride; 2-(3-Fluorophenoxy)ethylamine hydrochloride; 2-(3-氟苯氧基)乙基胺盐酸盐

Database IDs

• CAS Number: 120351-93-1
• MDL Number: MFCD11099553
• PubChem SID: 160994245
• PubChem CID: 22061353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8003051
• LogD (pH = 7.4): -0.6946665
• Log P: 1.1612927
• Molar Refractivity: 40.6874 cm^3
• Polarizability: 15.878335 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.545

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%